Hypothetical active site lattice model

Doweyko, A. M. The hypothetical active site lattice. An approach to modeling active sites from data on inhibitor molecules. J. Med. Chem. 1988, 31, 1396-1406. 

The methods applied in recent years by various groups to construct QSAR models for ART and analogues include docking calculations to heme [104, 105], CoMFA [106-109] and hologram QSAR [108] as well as the hypothetical active-site lattice (HASL) approach [107], self-organizing maps of the molecular electrostatic potential [110], quantum-similarity measures [111] and topological molecular connectivity descriptors [112]. 

The merging of data for a series of known inhibitors results in the construction of a HASL (Hypothetical Active Site Lattice) which serves to quantitatively and predictively model enzyme-inhibitor interaction. Details of the HASL methodology are discussed and the approach illustrated using E. coli dihvdrofolate reductase inhibitors. 

A. M. Doweyko, J. Med. Chem., 31, 1396 (1988). The Hypothetical Active Site Lattice. An Approach to Modelling Active Site from Data on Inhibitor Molecules. 

A. Doweyko, /. Med. Chem., 31, 1396 (1988). The Hypothetical Active Site Lattice. An Approach to Modelling Active Sites from Data on Inhibitor Molecules. See also j. J. Kaminski and A. M. Doweyko,/. Med. Chem., 40,427 (1997). Antiulcer Agents. 6. Analysis of the in Vitro Biochemical and in Vivo Gastric Antisecretory Activity of Substituted Im-idazo[l,2-a]pyridines and Related Analogues Using Comparative Molecular Field Analysis and Hypothetical Active Site Lattice Methodologies. 

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